Atome 2 : Comparative Modeling, Annotation & Complexes Prediction of Study :
BDB (Jul 2014)

Download : Data.csv | 3D Models


Tab legend :
    Full name of ligand selected in the comparative docking column:

    General color information : Quality: [ Good | Correct | Uncertain ]
QueryStructural Alignment (SA)3D Modeling AnnotationLigands from PDB templatesPredicted Complexes - pKd:[ ‹nMol | ‹μMol | ‹mMol ]




Query Sequence
Filter:
Significants
SA found
Seq Ident. 3D Core
(QMean Score)
Classification code

Binding Site Ligands Found
(Procognate)
Profile Complexes by comparative docking
(ligands from PDB templates)

Targets
for screening
Screening
(Multi Mol2 user file : ALL)




Sort by entries

[Nb of SA]
[Best Ident]
[Best Score]
Main Code
[Name]
[Number]
[Number]
Distribution of CDocking pKd
[Number] Nb
R (BestAtome)
300PF00088_SUIS_RAT8 77% 0.260 PF00088 C3_S129 - (9)10 - / - / 11 7 22 0.15
301PF00089_THRB_HUMAN45 100% 0.378 PF00089 C5_S184 - (0)20 15 / 40 / 12 17--
302PF00089_THRB_RAT49 97% 0.369 PF00089 C5_S191 - (0)20 10 / 53 / 13 19--
303PF00089_THRB_BOVIN45 100% 0.371 PF00089 C4_S187 - (0)20 14 / 40 / 13 13--
304PF00089_THRB_MOUSE44 99% 0.373 PF00089 C4_S181 - (0)20 16 / 42 / 11 17--
305PF00089_KLKB1_HUMAN25 67% 0.340 PF00089 C2_S132 - (0)20 2 / 3 / 16 17--
306PF00089_FA11_HUMAN31 100% 0.391 PF00089 C4_S140 - (0)20 3 / 5 / 21 23--
307PF00089_PROC_HUMAN24 100% 0.273 PF00089 C1_S130 - (0)20 - / 10 / 14 19--
308PF00089_FA10_HUMAN41 100% 0.389 PF00089 C3_S149 - (0)20 6 / 29 / 4 31--
309PF00089_FA10_RABIT44 84% 0.295 PF00089 C3_S152 - (0)20 2 / 36 / 4 30--
310PF00089_FA10_RAT46 86% 0.307 PF00089 C4_S154 - (0)20 2 / 38 / 4 34--
311PF00089_ST14_HUMAN21 100% 0.246 PF00089 C1_S133 - (0)16 1 / 6 / 11 8--
312PF00089_ACRO_HUMAN11 74% 0.346 PF00089 C2_S123 - (0)11 - / 2 / 8 6--
313PF00089_FA9_HUMAN22 100% 0.280 PF00089 C1_S134 - (0)18 2 / 8 / 15 13--
314PF00089_FA10_BOVIN50 100% 0.313 PF00089 C4_S156 - (0)20 2 / 42 / 4 37 129 0.05
315PF00089_TM11D_HUMAN21 50% 0.282 PF00089 C2_S141 - (0)16 1 / 5 / 10 9--
316PF00089_FA12_HUMAN13 47% 0.248 PF00089 C2_S123 - (0)13 - / 2 / 10 8--
317PF00089_TPA_HUMAN23 100% 0.254 PF00089 C1_S135 - (0)20 - / 3 / 18 17--
318PF00089_UROK_HUMAN48 100% 0.475 PF00089 C2_S162 - (0)20 - / 18 / 24 27--
319PF00089_PRSS8_HUMAN12 99% 0.403 PF00089 C1_S122 - (0)10 1 / 2 / 9 8--
320PF00089_UROK_MOUSE55 71% 0.313 PF00089 C3_S1100 - (0)20 - / 11 / 49 40--
321PF00089_UROK_RAT57 71% 0.333 PF00089 C2_S193 - (0)20 - / 5 / 56 40--
322PF00089_KLK6_HUMAN13 100% 0.767 PF00089 C1_S119 - (0)11 - / 2 / 10 6--
323PF00089_CEL2A_RAT15 82% 0.477 PF00089 C1_S124 - (0)10 - / - / 8 6--
324PF00089_CEL2A_PIG15 100% 0.776 PF00089 C1_S123 - (0)10 - / - / 8 6 1 -
325PF00089_CTRC_HUMAN14 100% 0.504 PF00089 C1_S123 - (0)10 - / - / 7 7 33 -0.01
326PF00089_MCPT9_MOUSE17 70% 0.503 PF00089 C1_S130 - (0)14 - / 4 / 11 9--
327PF00089_CMA1_RAT18 84% 0.460 PF00089 C1_S134 - (0)16 - / - / 10 7--
328PF00089_CMA1_HUMAN19 100% 0.729 PF00089 C1_S129 - (0)15 1 / 4 / 12 11 20 0.22
329PF00089_TRYB1_HUMAN43 99% 0.713 PF00089 C1_S163 - (0)20 - / 19 / 20 10--
330PF00089_TRYB1_MOUSE44 78% 0.490 PF00089 C1_S166 - (0)20 - / 15 / 21 9--
331PF00089_TRYB1_RAT44 77% 0.514 PF00089 C1_S166 - (0)20 - / 16 / 19 9--
332PF00089_TRY2_BOVIN23 80% 0.546 PF00089 C1_S128 - (0)11 - / 3 / 18 7--
333PF00089_TRYT_CANFA47 81% 0.523 PF00089 C1_S172 - (0)20 - / 15 / 23 9--
334PF00089_TRY3_HUMAN37 99% 0.657 PF00089 C1_S153 - (0)18 - / 4 / 27 9--
335PF00089_TRY1_HUMAN35 99% 0.821 PF00089 C1_S149 - (0)16 - / 4 / 27 9--
336PF00089_TRYP_PIG41 100% 0.840 PF00089 C1_S159 - (0)20 2 / 4 / 28 15--
337PF00089_CELA1_HUMAN54 89% 0.467 PF00089 C2_S1104 - (0)20 2 / 1 / 39 12 7 0.70
338PF00089_CELA1_PIG53 100% 0.761 PF00089 C2_S1104 - (0)20 3 / - / 41 12 13 0.88
339PF00089_TRY1_RAT41 89% 0.533 PF00089 C1_S155 - (0)20 - / 5 / 28 10--
340PF00089_TRY2_RAT41 100% 0.874 PF00089 C1_S156 - (0)20 - / 5 / 27 9--
341PF00089_TRY1_BOVIN55 100% 0.815 PF00089 C1_S195 - (0)20 3 / 2 / 43 18--
342PF00090_ATS5_BOVIN14 99% 0.291 PF00090 C1_S128 - (0)12 - / 3 / 10 8--
343PF00092_ITAL_MOUSE23 73% 0.326 PF00092 C4_S126 - (0)20 1 / 16 / 6 10--
344PF00092_ITAL_HUMAN23 100% 0.228 PF00092 C1_S126 - (0)20 1 / 15 / 6 10--
345PF00098_POL_HV1H258 100% 0.313 PF00098 C6_S166 - (0)20 28 / 28 / 3 38--
346PF00098_POL_HV1N556 97% 0.309 PF00098 C5_S163 - (0)20 27 / 28 / 2 35--
347PF00102_PTPRG_HUMAN14 100% 0.219 PF00102 C2_S117 - (1)13 2 / 6 / 5 7--
348PF00102_PTN3_HUMAN12 100% 0.153 PF00102 C2_S117 - (0)11 - / 3 / 7 9--
349PF00102_PTN2_HUMAN17 100% 0.351 PF00102 C1_S121 - (0)16 - / 13 / 4 14--
350PF00102_PTN1_HUMAN32 100% 0.544 PF00102 C3_S142 - (6)20 2 / 20 / 9 15--

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